[(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C29H37NO3 — CID 139086852

IUPAC[(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOc1ccc(/C(C)=N/OC(=O)[C@@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)cc1
InChIInChI=1S/C29H37NO3/c1-19(2)22-10-14-25-23(18-22)11-15-26-28(25,4)16-7-17-29(26,5)27(31)33-30-20(3)21-8-12-24(32-6)13-9-21/h8-10,12-14,18-19,26H,7,11,15-17H2,1-6H3/b30-20+/t26-,28-,29-/m0/s1
InChIKeyMGVFSFHQSFEYDW-WMJFEDAXSA-N
MW447.62 g/mol
LogP6.80
Rot. Bonds5

About [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

[(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 139086852) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name[(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID139086852
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name[(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOc1ccc(/C(C)=N/OC(=O)[C@@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)cc1
InChIInChI=1S/C29H37NO3/c1-19(2)22-10-14-25-23(18-22)11-15-26-28(25,4)16-7-17-29(26,5)27(31)33-30-20(3)21-8-12-24(32-6)13-9-21/h8-10,12-14,18-19,26H,7,11,15-17H2,1-6H3/b30-20+/t26-,28-,29-/m0/s1
InChIKeyMGVFSFHQSFEYDW-WMJFEDAXSA-N
XLogP6.80
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 139086852) is [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COc1ccc(/C(C)=N/OC(=O)[C@@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)cc1.
What is the InChIKey of [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is MGVFSFHQSFEYDW-WMJFEDAXSA-N. The full InChI is InChI=1S/C29H37NO3/c1-19(2)22-10-14-25-23(18-22)11-15-26-28(25,4)16-7-17-29(26,5)27(31)33-30-20(3)21-8-12-24(32-6)13-9-21/h8-10,12-14,18-19,26H,7,11,15-17H2,1-6H3/b30-20+/t26-,28-,29-/m0/s1.
What are the key properties of [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
[(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 447.62 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-methoxyphenyl)ethylideneamino] (1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 139086852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).